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首页> 外文期刊>Catalysis science & technology >Gold(I)-catalyzed cycloisomerization of ortho-(alkynyl) styrenes: DFT analysis of the crucial role of SbF6- in the elimination of protons
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Gold(I)-catalyzed cycloisomerization of ortho-(alkynyl) styrenes: DFT analysis of the crucial role of SbF6- in the elimination of protons

机译：金(我)催化cycloisomerization昊图公司(炔基)苯:DFT分析的SbF6——消除的关键作用质子

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摘要

This study reports the first theoretical evidence for the crucial role played by SbF6- in the determination of the regioselectivity in the gold-catalyzed cycloisomerization of ortho-(phenylethynyl) styrenes. According to our calculations, irrespective of using -substituted or ,-disubstituted o-(phenylethynyl) styrene, a novel and unusual reaction pathway for elimination of protons involving a four-center-three-electron intermediate, instead of the generation of HSbF6, is observed. On account of the electronic effect, the ring expansion pathway is more favorable than the elimination pathway for -substituted o-(phenylethynyl) styrene. By using ,-disubstituted o-(phenylethynyl) styrene, an elimination pathway involving the four-center-three-electron intermediate affords the indenyl derivative. Based on our calculation results and experimental facts, the regioselectivity for the title reaction is mainly controlled by electronic effects rather than steric effects. The theoretical results not only well rationalize the experimental observations but also provide insights into the details of the reaction.
机译：本研究报告第一个理论证据为SbF6——所扮演的角色至关重要确定的区域选择性gold-catalyzed cycloisomerization的昊图公司(phenylethynyl)苯乙烯。计算,不考虑使用代替或者,双取代的o -苯乙烯(phenylethynyl)小说和不寻常的反应途径消除质子涉及four-center-three-electron中间,而不是代HSbF6的观察。账户的电子效应,戒指扩张途径更有利消除途径为替换(o) - phenylethynyl苯乙烯。双取代的o - (phenylethynyl)苯乙烯,消除途径包括four-center-three-electron中间提供indenyl导数。结果与实验事实主要标题反应的区域选择性而不是由电子控制的影响立体效果。合理化的实验观察但也提供见解的细节的反应。

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